3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C23H29ClN6O2 — CID 89388512

IUPAC3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESNc1cc(C(=O)NCCCN2CCCC2=O)ccc1N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C23H29ClN6O2/c24-18-4-1-8-26-22(18)30-14-12-28(13-15-30)20-7-6-17(16-19(20)25)23(32)27-9-3-11-29-10-2-5-21(29)31/h1,4,6-8,16H,2-3,5,9-15,25H2,(H,27,32)
InChIKeyOOFSMCIVCCIDQW-UHFFFAOYSA-N
MW456.98 g/mol
LogP2.39
Rot. Bonds7

About 3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 89388512) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID89388512
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESNc1cc(C(=O)NCCCN2CCCC2=O)ccc1N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C23H29ClN6O2/c24-18-4-1-8-26-22(18)30-14-12-28(13-15-30)20-7-6-17(16-19(20)25)23(32)27-9-3-11-29-10-2-5-21(29)31/h1,4,6-8,16H,2-3,5,9-15,25H2,(H,27,32)
InChIKeyOOFSMCIVCCIDQW-UHFFFAOYSA-N
XLogP2.39
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 89394489
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
6-amino-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 143798014
4-chloro-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 46277437
5,6-dichloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 60635904
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
3-amino-4-[3-(4-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 89389650
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-4-carboxamide
CID 117094373
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234571
4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzene-1,3-dicarboxamide
CID 71224433
5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide
CID 71234010

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 89388512) is 3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is Nc1cc(C(=O)NCCCN2CCCC2=O)ccc1N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is OOFSMCIVCCIDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c24-18-4-1-8-26-22(18)30-14-12-28(13-15-30)20-7-6-17(16-19(20)25)23(32)27-9-3-11-29-10-2-5-21(29)31/h1,4,6-8,16H,2-3,5,9-15,25H2,(H,27,32).
What are the key properties of 3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 456.98 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 89388512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).